N-(3-methylbutyl)-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide

C16H25N5O2S — CID 22513556

IUPACN-(3-methylbutyl)-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide
SMILESCC(C)CCNC(=O)C1CCCN1c1nnc(N2CCCC2=O)s1
InChIInChI=1S/C16H25N5O2S/c1-11(2)7-8-17-14(23)12-5-3-9-20(12)15-18-19-16(24-15)21-10-4-6-13(21)22/h11-12H,3-10H2,1-2H3,(H,17,23)
InChIKeyLAIPGPVDLXCDLR-UHFFFAOYSA-N
MW351.48 g/mol
LogP1.80
Rot. Bonds6

About N-(3-methylbutyl)-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide

N-(3-methylbutyl)-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide (PubChem CID 22513556) has the molecular formula C16H25N5O2S and a molecular weight of 351.48 g/mol. Its IUPAC name is N-(3-methylbutyl)-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-(3-methylbutyl)-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide
PubChem CID22513556
Molecular FormulaC16H25N5O2S
Molecular Weight351.48 g/mol
Exact Mass351.17
IUPAC NameN-(3-methylbutyl)-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide
SMILESCC(C)CCNC(=O)C1CCCN1c1nnc(N2CCCC2=O)s1
InChIInChI=1S/C16H25N5O2S/c1-11(2)7-8-17-14(23)12-5-3-9-20(12)15-18-19-16(24-15)21-10-4-6-13(21)22/h11-12H,3-10H2,1-2H3,(H,17,23)
InChIKeyLAIPGPVDLXCDLR-UHFFFAOYSA-N
XLogP1.80
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.48
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(3-methylbutyl)-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide?
The IUPAC name of N-(3-methylbutyl)-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide (CID 22513556) is N-(3-methylbutyl)-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for N-(3-methylbutyl)-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for N-(3-methylbutyl)-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide is CC(C)CCNC(=O)C1CCCN1c1nnc(N2CCCC2=O)s1.
What is the InChIKey of N-(3-methylbutyl)-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide?
The InChIKey is LAIPGPVDLXCDLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N5O2S/c1-11(2)7-8-17-14(23)12-5-3-9-20(12)15-18-19-16(24-15)21-10-4-6-13(21)22/h11-12H,3-10H2,1-2H3,(H,17,23).
What are the key properties of N-(3-methylbutyl)-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide?
N-(3-methylbutyl)-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 351.48 g/mol, XLogP of 1.80, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylbutyl)-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 22513556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).